3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid

• ChemBase编号: 122992
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c12n(nc(c1c(c(c(n2)C)CCC(=O)O)C)C)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1C)c(C)nn2c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-11-15(9-10-16(22)23)12(2)19-18-17(11)13(3)20-21(18)14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H,22,23)
• InChIKey: DMBCHSORXMQXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• IUPAC传统名: 3-{3,4,6-trimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• 别名: 3-(3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid

登记号

• PubChem SID: 162217345
• PubChem CID: 16775415

理论计算性质

• Acid pKa: 4.455245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8540726
• LogD (pH = 7.4): 0.12577286
• Log P: 2.657249
• 摩尔折射率: 88.6759 cm^3
• 极化性: 34.673927 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true